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Figure 7
Left axis: the RPDF from MD simulation of grain number 5 (yellow circles) and a fit with Gaussian distributions (red line) centred about the shell radii of neighbouring atoms at increasing distance (first 20 neighbours); the difference (residual) is shown by the blue line below. Right axis: the corresponding MSRD values, given by the variance of the Gaussian distributions (turquoise hexagons), and the asymptotic value, from the refined value of the DW coefficient, Biso = [8\pi^2 \langle u_{\rm s}^2 \rangle] = 0.4513 Å2 (green horizontal line).

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 50| Part 2| April 2017| Pages 508-518
https://doi.org/10.1107/S160057671700022X
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